isomorphism.h File Reference

OBIsomorphismMapper class for finding isomorphisms. More...

#include <openbabel/mol.h>

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Classes
class	OBIsomorphismMapper
	Abstract class defining interface for isomorphism (i.e. substructure) searches. More...
class	OBIsomorphismMapper::Functor
	Functor base class to be used in combination with MapGeneric. More...
Namespaces
namespace	OpenBabel
Typedefs
typedef OBIsomorphismMapper::Mapping	Automorphism
typedef OBIsomorphismMapper::Mappings	Automorphisms
Functions
bool	MapsTo (const OBIsomorphismMapper::Mapping &map, unsigned int queryIndex, unsigned int &queriedIndex)
bool	FindAutomorphisms (OBMol *mol, std::vector< OBIsomorphismMapper::Mapping > &aut, const std::vector< unsigned int > &symmetry_classes, const OBBitVec &mask=OBBitVec(), std::size_t maxMemory=3000000)
bool	FindAutomorphisms (OBMol *mol, std::vector< OBIsomorphismMapper::Mapping > &aut, const OBBitVec &mask=OBBitVec(), std::size_t maxMemory=3000000)
void	FindAutomorphisms (OBIsomorphismMapper::Functor &functor, OBMol *mol, const std::vector< unsigned int > &symmetry_classes, const OBBitVec &mask=OBBitVec())

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Detailed Description

OBIsomorphismMapper class for finding isomorphisms.